GENERAL INFO

Title: 4_6_b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 21 H 24 Fe 1 N 5 O 2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 6

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1362.23756732 Eh

Spin

S^2

S**2 before annihilation = 8.8118

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9505 0.1263 0.7636 5.0107

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8708 -155.7931 -105.5729 13.2221 8.4787 -1.1391

JOB |

Energies

Energy Value Units
SCF Done: -1362.23756732 Eh
Zero-point correction 0.436037 Eh
Thermal correction to Energy 0.460171 Eh
Thermal correction to Enthalpy 0.461115 Eh
Thermal correction to Gibbs Free Energy 0.381892 Eh
Sum of electronic and zero-point Energies -1361.801530 Eh
Sum of electronic and thermal Energies -1361.777397 Eh
Sum of electronic and thermal Enthalpies -1361.776453 Eh
Sum of electronic and thermal Free Energies -1361.855675 Eh

Spin

S^2

S**2 before annihilation = 8.8118

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9505 0.1263 0.7636 5.0107

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8708 -155.7931 -105.5729 13.2221 8.4787 -1.1391

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